GENERAL INFO

Title: cinosulfuron_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431490
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N5O7S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1782.01455227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0464 9.6525 -3.0413 10.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2782 -163.0909 -178.0710 -13.6154 18.5417 -2.6496

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Energies

Energy Value Units
SCF Done: -1782.01455227 Eh
Zero-point correction 0.358475 Eh
Thermal correction to Energy 0.385469 Eh
Thermal correction to Enthalpy 0.386414 Eh
Thermal correction to Gibbs Free Energy 0.300186 Eh
Sum of electronic and zero-point Energies -1781.656077 Eh
Sum of electronic and thermal Energies -1781.629083 Eh
Sum of electronic and thermal Enthalpies -1781.628139 Eh
Sum of electronic and thermal Free Energies -1781.714367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0464 9.6525 -3.0413 10.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2782 -163.0909 -178.0710 -13.6154 18.5417 -2.6496

JOB |

Energies

Energy Value Units
SCF Done: -1782.01455227 Eh

Energy Value Units
HF -1782.0145523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0464 9.6525 -3.0413 10.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2782 -163.0909 -178.0710 -13.6154 18.5417 -2.6496

JOB |

Energies

Energy Value Units
SCF Done: -1782.01455227 Eh

Energy Value Units
HF -1782.0145523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0464 9.6525 -3.0413 10.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2782 -163.0909 -178.0710 -13.6154 18.5417 -2.6496

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1782.16530666 Eh

Energy Value Units
HF -1782.1653067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2480 9.3925 -2.9279 10.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3671 -162.6257 -176.6541 -13.5849 17.7400 -2.3701

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